N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-phenoxyacetamide

• ChemBase编号: 399721
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: N1=C(CC(O1)CNC(=O)COc1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(COc1ccccc1)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H19FN2O3/c20-15-6-4-5-14(9-15)10-16-11-18(25-22-16)12-21-19(23)13-24-17-7-2-1-3-8-17/h1-9,18H,10-13H2,(H,21,23)
• InChIKey: VWCYEDSXYQXMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-phenoxyacetamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-phenoxyacetamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.359806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0056183
• LogD (pH = 7.4): 3.0076113
• Log P: 3.0076373
• 摩尔折射率: 90.6033 cm^3
• 极化性: 35.067444 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.97
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 7